trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine

C25H29N5O — CID 23657037

IUPACtrans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cccnc45)C3)nc2c1
InChIInChI=1S/C25H29N5O/c1-16-11-24(29-22-13-20(31-3)8-9-21(16)22)28-19-7-6-18(12-19)27-14-17-15-30(2)23-5-4-10-26-25(17)23/h4-5,8-11,13,15,18-19,27H,6-7,12,14H2,1-3H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyFWBOSTMPMJAEKL-OALUTQOASA-N
MW415.54 g/mol
LogP4.56
Rot. Bonds6

About trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine (PubChem CID 23657037) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine
PubChem CID23657037
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Nametrans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cccnc45)C3)nc2c1
InChIInChI=1S/C25H29N5O/c1-16-11-24(29-22-13-20(31-3)8-9-21(16)22)28-19-7-6-18(12-19)27-14-17-15-30(2)23-5-4-10-26-25(17)23/h4-5,8-11,13,15,18-19,27H,6-7,12,14H2,1-3H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyFWBOSTMPMJAEKL-OALUTQOASA-N
XLogP4.56
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine (CID 23657037) is trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine is COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cccnc45)C3)nc2c1.
What is the InChIKey of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine?
The InChIKey is FWBOSTMPMJAEKL-OALUTQOASA-N. The full InChI is InChI=1S/C25H29N5O/c1-16-11-24(29-22-13-20(31-3)8-9-21(16)22)28-19-7-6-18(12-19)27-14-17-15-30(2)23-5-4-10-26-25(17)23/h4-5,8-11,13,15,18-19,27H,6-7,12,14H2,1-3H3,(H,28,29)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine has a molecular weight of 415.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine is sourced from PubChem (CID 23657037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).