3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C30H30N6O3 — CID 174242515

IUPAC3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc2cc(C(C)C(=O)n3ccc4c(N5CC[C@]6(C5)[C@@H](C)CN6C(=O)CC#N)ncnc43)ccc2c1
InChIInChI=1S/C30H30N6O3/c1-19-16-36(26(37)8-11-31)30(19)10-13-34(17-30)27-25-9-12-35(28(25)33-18-32-27)29(38)20(2)21-4-5-23-15-24(39-3)7-6-22(23)14-21/h4-7,9,12,14-15,18-20H,8,10,13,16-17H2,1-3H3/t19-,20?,30-/m0/s1
InChIKeyPQVZATNYWBHDPU-SZGZLSOASA-N
MW522.61 g/mol
LogP4.38
Rot. Bonds5

About 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (PubChem CID 174242515) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
PubChem CID174242515
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc2cc(C(C)C(=O)n3ccc4c(N5CC[C@]6(C5)[C@@H](C)CN6C(=O)CC#N)ncnc43)ccc2c1
InChIInChI=1S/C30H30N6O3/c1-19-16-36(26(37)8-11-31)30(19)10-13-34(17-30)27-25-9-12-35(28(25)33-18-32-27)29(38)20(2)21-4-5-23-15-24(39-3)7-6-22(23)14-21/h4-7,9,12,14-15,18-20H,8,10,13,16-17H2,1-3H3/t19-,20?,30-/m0/s1
InChIKeyPQVZATNYWBHDPU-SZGZLSOASA-N
XLogP4.38
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (CID 174242515) is 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is COc1ccc2cc(C(C)C(=O)n3ccc4c(N5CC[C@]6(C5)[C@@H](C)CN6C(=O)CC#N)ncnc43)ccc2c1.
What is the InChIKey of 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The InChIKey is PQVZATNYWBHDPU-SZGZLSOASA-N. The full InChI is InChI=1S/C30H30N6O3/c1-19-16-36(26(37)8-11-31)30(19)10-13-34(17-30)27-25-9-12-35(28(25)33-18-32-27)29(38)20(2)21-4-5-23-15-24(39-3)7-6-22(23)14-21/h4-7,9,12,14-15,18-20H,8,10,13,16-17H2,1-3H3/t19-,20?,30-/m0/s1.
What are the key properties of 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile has a molecular weight of 522.61 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-7-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 174242515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).