(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol

C29H39FN6O3 — CID 171640876

IUPAC(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCCc4ccc(N)nc42)C3)C1
InChIInChI=1S/C29H39FN6O3/c1-27(37)8-3-11-35(17-27)25-21-16-39-29(10-2-5-19-6-7-23(31)33-24(19)29)14-22(21)32-26(34-25)38-18-28-9-4-12-36(28)15-20(30)13-28/h6-7,20,37H,2-5,8-18H2,1H3,(H2,31,33)/t20-,27-,28+,29-/m1/s1
InChIKeyGXVSRGQSFXUSPG-ZNUCZVIJSA-N
MW538.67 g/mol
LogP3.06
Rot. Bonds4

About (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol (PubChem CID 171640876) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol
PubChem CID171640876
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Name(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCCc4ccc(N)nc42)C3)C1
InChIInChI=1S/C29H39FN6O3/c1-27(37)8-3-11-35(17-27)25-21-16-39-29(10-2-5-19-6-7-23(31)33-24(19)29)14-22(21)32-26(34-25)38-18-28-9-4-12-36(28)15-20(30)13-28/h6-7,20,37H,2-5,8-18H2,1H3,(H2,31,33)/t20-,27-,28+,29-/m1/s1
InChIKeyGXVSRGQSFXUSPG-ZNUCZVIJSA-N
XLogP3.06
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

1-[6-amino-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-ol
CID 176704330
1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile
CID 171640839
1-[(4S)-6-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepane-4-carbonitrile
CID 176712273
4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile
CID 176703895
2-[4-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-oxazepan-6-yl]acetonitrile
CID 171640666
5-[6-amino-7-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640941
5-[(4S)-6-amino-5-cyano-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640967
5-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176712909
1-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-ol
CID 169145713
6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
CID 171641028
(5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 176712907
(7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(4-methyl-1H-pyrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 176712940

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol (CID 171640876) is (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol is C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCCc4ccc(N)nc42)C3)C1.
What is the InChIKey of (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is GXVSRGQSFXUSPG-ZNUCZVIJSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-27(37)8-3-11-35(17-27)25-21-16-39-29(10-2-5-19-6-7-23(31)33-24(19)29)14-22(21)32-26(34-25)38-18-28-9-4-12-36(28)15-20(30)13-28/h6-7,20,37H,2-5,8-18H2,1H3,(H2,31,33)/t20-,27-,28+,29-/m1/s1.
What are the key properties of (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 538.67 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 171640876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).