(5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine

C32H43FN6O — CID 169145649

IUPAC(5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CC3CC[C@@H](C2)C3N)C[C@]12CCCc1ccccc12
InChIInChI=1S/C32H43FN6O/c1-37-19-25-27(15-32(37)12-4-7-21-6-2-3-8-26(21)32)35-30(40-20-31-11-5-13-39(31)18-24(33)14-31)36-29(25)38-16-22-9-10-23(17-38)28(22)34/h2-3,6,8,22-24,28H,4-5,7,9-20,34H2,1H3/t22-,23?,24?,28?,31-,32-/m0/s1
InChIKeyVNNLGPXMMGXAQV-LJHTVXAHSA-N
MW546.74 g/mol
LogP3.83
Rot. Bonds4

About (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine

(5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 169145649) has the molecular formula C32H43FN6O and a molecular weight of 546.74 g/mol. Its IUPAC name is (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID169145649
Molecular FormulaC32H43FN6O
Molecular Weight546.74 g/mol
Exact Mass546.35
IUPAC Name(5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CC3CC[C@@H](C2)C3N)C[C@]12CCCc1ccccc12
InChIInChI=1S/C32H43FN6O/c1-37-19-25-27(15-32(37)12-4-7-21-6-2-3-8-26(21)32)35-30(40-20-31-11-5-13-39(31)18-24(33)14-31)36-29(25)38-16-22-9-10-23(17-38)28(22)34/h2-3,6,8,22-24,28H,4-5,7,9-20,34H2,1H3/t22-,23?,24?,28?,31-,32-/m0/s1
InChIKeyVNNLGPXMMGXAQV-LJHTVXAHSA-N
XLogP3.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine with MolForge

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Related Compounds

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521791
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521825
US11453683, Example 426
CID 156124749
US11453683, Example 381
CID 156125170
US20230279025, Example 465
CID 168679341
US20230339981, Example 195
CID 169314951
US20230339981, Example 175
CID 169315141
US20230339981, Example 76
CID 169315164
US20230339981, Example 95
CID 169315286
US20230339981, Example 171
CID 169315304
US20230339981, Example 86
CID 169315341
US20230339981, Example 23
CID 169315367

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine (CID 169145649) is (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine is CN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CC3CC[C@@H](C2)C3N)C[C@]12CCCc1ccccc12.
What is the InChIKey of (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is VNNLGPXMMGXAQV-LJHTVXAHSA-N. The full InChI is InChI=1S/C32H43FN6O/c1-37-19-25-27(15-32(37)12-4-7-21-6-2-3-8-26(21)32)35-30(40-20-31-11-5-13-39(31)18-24(33)14-31)36-29(25)38-16-22-9-10-23(17-38)28(22)34/h2-3,6,8,22-24,28H,4-5,7,9-20,34H2,1H3/t22-,23?,24?,28?,31-,32-/m0/s1.
What are the key properties of (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine?
(5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 546.74 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 169145649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).