8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one

C38H49N5O5 — CID 172596621

IUPAC8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESC/C=C1C(=N/C(C)C)\C(c2cc(OCOC)cc3c2C(=O)CCC3)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1
InChIInChI=1S/C38H49N5O5/c1-5-28-34-31(22-30(35(28)39-25(2)3)29-21-27(48-24-45-4)20-26-10-6-11-32(44)33(26)29)40-37(41-36(34)42-14-9-18-46-19-17-42)47-23-38-12-7-15-43(38)16-8-13-38/h5,20-22,25H,6-19,23-24H2,1-4H3/b28-5-,39-35+
InChIKeyHVFPEFKWOHTAOO-COODCFMPSA-N
MW655.84 g/mol
LogP6.02
Rot. Bonds9

About 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one

8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 172596621) has the molecular formula C38H49N5O5 and a molecular weight of 655.84 g/mol. Its IUPAC name is 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID172596621
Molecular FormulaC38H49N5O5
Molecular Weight655.84 g/mol
Exact Mass655.37
IUPAC Name8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESC/C=C1C(=N/C(C)C)\C(c2cc(OCOC)cc3c2C(=O)CCC3)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1
InChIInChI=1S/C38H49N5O5/c1-5-28-34-31(22-30(35(28)39-25(2)3)29-21-27(48-24-45-4)20-26-10-6-11-32(44)33(26)29)40-37(41-36(34)42-14-9-18-46-19-17-42)47-23-38-12-7-15-43(38)16-8-13-38/h5,20-22,25H,6-19,23-24H2,1-4H3/b28-5-,39-35+
InChIKeyHVFPEFKWOHTAOO-COODCFMPSA-N
XLogP6.02
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Related Compounds

2-amino-2-[[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]imino]-N,N-dimethylacetamide;methylphosphane
CID 172596017
4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596432
2-[8-[5-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 176594193
(E)-2-amino-3-[1-[(5Z)-2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596290
2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 176594071
4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
CID 166162533
(Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596045
2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(6-methyl-5-propan-2-yl-1H-indazol-4-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650773
7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine
CID 169153676
(E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596274
5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170726356
2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline
CID 166162635

Frequently Asked Questions

What is the IUPAC name of 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 172596621) is 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one is C/C=C1C(=N/C(C)C)\C(c2cc(OCOC)cc3c2C(=O)CCC3)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.
What is the InChIKey of 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HVFPEFKWOHTAOO-COODCFMPSA-N. The full InChI is InChI=1S/C38H49N5O5/c1-5-28-34-31(22-30(35(28)39-25(2)3)29-21-27(48-24-45-4)20-26-10-6-11-32(44)33(26)29)40-37(41-36(34)42-14-9-18-46-19-17-42)47-23-38-12-7-15-43(38)16-8-13-38/h5,20-22,25H,6-19,23-24H2,1-4H3/b28-5-,39-35+.
What are the key properties of 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one?
8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 655.84 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5Z)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-7-yl]-6-(methoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 172596621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).