N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C19H19N5O3 — CID 99871151

IUPACN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1n[nH]c2c1CCC2
InChIInChI=1S/C19H19N5O3/c25-17-15-5-2-8-24(15)19(27)12-9-10(6-7-13(12)21-17)20-18(26)16-11-3-1-4-14(11)22-23-16/h6-7,9,15H,1-5,8H2,(H,20,26)(H,21,25)(H,22,23)/t15-/m1/s1
InChIKeyUCHWOJTWLZYKMH-OAHLLOKOSA-N
MW365.39 g/mol
LogP1.71
Rot. Bonds2

About N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 99871151) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID99871151
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1n[nH]c2c1CCC2
InChIInChI=1S/C19H19N5O3/c25-17-15-5-2-8-24(15)19(27)12-9-10(6-7-13(12)21-17)20-18(26)16-11-3-1-4-14(11)22-23-16/h6-7,9,15H,1-5,8H2,(H,20,26)(H,21,25)(H,22,23)/t15-/m1/s1
InChIKeyUCHWOJTWLZYKMH-OAHLLOKOSA-N
XLogP1.71
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 99871151) is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1n[nH]c2c1CCC2.
What is the InChIKey of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is UCHWOJTWLZYKMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-17-15-5-2-8-24(15)19(27)12-9-10(6-7-13(12)21-17)20-18(26)16-11-3-1-4-14(11)22-23-16/h6-7,9,15H,1-5,8H2,(H,20,26)(H,21,25)(H,22,23)/t15-/m1/s1.
What are the key properties of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 99871151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).