(6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C22H25N9O3S — CID 118062582

IUPAC(6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4cccc(-n5cnnn5)c4)c3c2C1
InChIInChI=1S/C22H25N9O3S/c1-35(33,34)9-3-8-23-22(32)14-6-7-18-17(10-14)19-20(24-12-25-21(19)28-18)27-15-4-2-5-16(11-15)31-13-26-29-30-31/h2,4-5,11-14H,3,6-10H2,1H3,(H,23,32)(H2,24,25,27,28)/t14-/m0/s1
InChIKeyLWGZRYZMOLEJSA-AWEZNQCLSA-N
MW495.57 g/mol
LogP1.33
Rot. Bonds8

About (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062582) has the molecular formula C22H25N9O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062582
Molecular FormulaC22H25N9O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name(6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4cccc(-n5cnnn5)c4)c3c2C1
InChIInChI=1S/C22H25N9O3S/c1-35(33,34)9-3-8-23-22(32)14-6-7-18-17(10-14)19-20(24-12-25-21(19)28-18)27-15-4-2-5-16(11-15)31-13-26-29-30-31/h2,4-5,11-14H,3,6-10H2,1H3,(H,23,32)(H2,24,25,27,28)/t14-/m0/s1
InChIKeyLWGZRYZMOLEJSA-AWEZNQCLSA-N
XLogP1.33
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062582) is (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4cccc(-n5cnnn5)c4)c3c2C1.
What is the InChIKey of (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is LWGZRYZMOLEJSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N9O3S/c1-35(33,34)9-3-8-23-22(32)14-6-7-18-17(10-14)19-20(24-12-25-21(19)28-18)27-15-4-2-5-16(11-15)31-13-26-29-30-31/h2,4-5,11-14H,3,6-10H2,1H3,(H,23,32)(H2,24,25,27,28)/t14-/m0/s1.
What are the key properties of (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3-methylsulfonylpropyl)-4-[3-(tetrazol-1-yl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).