(7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one

C23H24N4O — CID 126559682

IUPAC(7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one
SMILESCC1(C)CC[C@H]2c3[nH]c(-c4ccnc(N)c4)c(Nc4ccccc4)c3C(=O)C21
InChIInChI=1S/C23H24N4O/c1-23(2)10-8-15-18(23)22(28)17-20(15)27-19(13-9-11-25-16(24)12-13)21(17)26-14-6-4-3-5-7-14/h3-7,9,11-12,15,18,26-27H,8,10H2,1-2H3,(H2,24,25)/t15-,18?/m1/s1
InChIKeyYPJKWZLYTOHIQO-NNJIEVJOSA-N
MW372.47 g/mol
LogP5.12
Rot. Bonds3

About (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one

(7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one (PubChem CID 126559682) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one.

Molecular Properties

Compound Name(7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one
PubChem CID126559682
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one
SMILESCC1(C)CC[C@H]2c3[nH]c(-c4ccnc(N)c4)c(Nc4ccccc4)c3C(=O)C21
InChIInChI=1S/C23H24N4O/c1-23(2)10-8-15-18(23)22(28)17-20(15)27-19(13-9-11-25-16(24)12-13)21(17)26-14-6-4-3-5-7-14/h3-7,9,11-12,15,18,26-27H,8,10H2,1-2H3,(H2,24,25)/t15-,18?/m1/s1
InChIKeyYPJKWZLYTOHIQO-NNJIEVJOSA-N
XLogP5.12
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one?
The IUPAC name of (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one (CID 126559682) is (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one.
What is the SMILES notation for (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one?
The canonical SMILES for (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one is CC1(C)CC[C@H]2c3[nH]c(-c4ccnc(N)c4)c(Nc4ccccc4)c3C(=O)C21.
What is the InChIKey of (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one?
The InChIKey is YPJKWZLYTOHIQO-NNJIEVJOSA-N. The full InChI is InChI=1S/C23H24N4O/c1-23(2)10-8-15-18(23)22(28)17-20(15)27-19(13-9-11-25-16(24)12-13)21(17)26-14-6-4-3-5-7-14/h3-7,9,11-12,15,18,26-27H,8,10H2,1-2H3,(H2,24,25)/t15-,18?/m1/s1.
What are the key properties of (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one?
(7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one has a molecular weight of 372.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-(2-amino-4-pyridinyl)-3-anilino-5,5-dimethyl-4a,6,7,7a-tetrahydro-1H-pentaleno[1,2-b]pyrrol-4-one is sourced from PubChem (CID 126559682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).