[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

C26H33N7O3 — CID 91938057

IUPAC[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C26H33N7O3/c1-32(2)25(35)36-18-7-5-6-17(14-18)30-24(34)26(15-27)10-12-33(13-11-26)23-21-19-8-3-4-9-20(19)31-22(21)28-16-29-23/h5-7,14,16H,3-4,8-13,15,27H2,1-2H3,(H,30,34)(H,28,29,31)
InChIKeyXSRLKVPNDGGLCH-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.08
Rot. Bonds5

About [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 91938057) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID91938057
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C26H33N7O3/c1-32(2)25(35)36-18-7-5-6-17(14-18)30-24(34)26(15-27)10-12-33(13-11-26)23-21-19-8-3-4-9-20(19)31-22(21)28-16-29-23/h5-7,14,16H,3-4,8-13,15,27H2,1-2H3,(H,30,34)(H,28,29,31)
InChIKeyXSRLKVPNDGGLCH-UHFFFAOYSA-N
XLogP3.08
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (CID 91938057) is [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1.
What is the InChIKey of [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is XSRLKVPNDGGLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-32(2)25(35)36-18-7-5-6-17(14-18)30-24(34)26(15-27)10-12-33(13-11-26)23-21-19-8-3-4-9-20(19)31-22(21)28-16-29-23/h5-7,14,16H,3-4,8-13,15,27H2,1-2H3,(H,30,34)(H,28,29,31).
What are the key properties of [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 491.60 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 91938057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).