(2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C27H34N4O2 — CID 44598062

IUPAC(2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1
InChIInChI=1S/C27H34N4O2/c1-26(2)8-6-20-4-3-5-22(24(20)33-26)19-30-14-9-27(10-15-30)11-16-31(17-12-27)25(32)21-7-13-29-23(28)18-21/h3-8,13,18H,9-12,14-17,19H2,1-2H3,(H2,28,29)
InChIKeyQCIHJSOOSHZRET-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.37
Rot. Bonds3

About (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 44598062) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID44598062
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1
InChIInChI=1S/C27H34N4O2/c1-26(2)8-6-20-4-3-5-22(24(20)33-26)19-30-14-9-27(10-15-30)11-16-31(17-12-27)25(32)21-7-13-29-23(28)18-21/h3-8,13,18H,9-12,14-17,19H2,1-2H3,(H2,28,29)
InChIKeyQCIHJSOOSHZRET-UHFFFAOYSA-N
XLogP4.37
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 44598062) is (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is CC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1.
What is the InChIKey of (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is QCIHJSOOSHZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-26(2)8-6-20-4-3-5-22(24(20)33-26)19-30-14-9-27(10-15-30)11-16-31(17-12-27)25(32)21-7-13-29-23(28)18-21/h3-8,13,18H,9-12,14-17,19H2,1-2H3,(H2,28,29).
What are the key properties of (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-pyridinyl)-[9-[(2,2-dimethylchromen-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 44598062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).