(6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C17H25N5O — CID 67348937

IUPAC(6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(CC1CCCC1)C2=O
InChIInChI=1S/C17H25N5O/c1-18-17-19-9-14-15(20-17)22-8-4-7-13(22)11-21(16(14)23)10-12-5-2-3-6-12/h9,12-13H,2-8,10-11H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeySCBUSFJFJBOBSO-ZDUSSCGKSA-N
MW315.42 g/mol
LogP2.13
Rot. Bonds3

About (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 67348937) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID67348937
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(CC1CCCC1)C2=O
InChIInChI=1S/C17H25N5O/c1-18-17-19-9-14-15(20-17)22-8-4-7-13(22)11-21(16(14)23)10-12-5-2-3-6-12/h9,12-13H,2-8,10-11H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeySCBUSFJFJBOBSO-ZDUSSCGKSA-N
XLogP2.13
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 67348937) is (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CNc1ncc2c(n1)N1CCC[C@H]1CN(CC1CCCC1)C2=O.
What is the InChIKey of (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is SCBUSFJFJBOBSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O/c1-18-17-19-9-14-15(20-17)22-8-4-7-13(22)11-21(16(14)23)10-12-5-2-3-6-12/h9,12-13H,2-8,10-11H2,1H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 315.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 67348937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).