N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide

C30H37N11O2 — CID 58949068

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C30H37N11O2/c31-20-10-21(32)14-40(13-20)29-37-28(38-30(39-29)41-15-22(33)11-23(34)16-41)35-24-7-8-25(26(42)12-24)36-27(43)19-6-5-17-3-1-2-4-18(17)9-19/h1-9,12,20-23,42H,10-11,13-16,31-34H2,(H,36,43)(H,35,37,38,39)/t20-,21+,22-,23+
InChIKeyQAUJHGJXQNSRCO-MESAYYPLSA-N
MW583.70 g/mol
LogP1.46
Rot. Bonds6

About N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide (PubChem CID 58949068) has the molecular formula C30H37N11O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide
PubChem CID58949068
Molecular FormulaC30H37N11O2
Molecular Weight583.70 g/mol
Exact Mass583.31
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C30H37N11O2/c31-20-10-21(32)14-40(13-20)29-37-28(38-30(39-29)41-15-22(33)11-23(34)16-41)35-24-7-8-25(26(42)12-24)36-27(43)19-6-5-17-3-1-2-4-18(17)9-19/h1-9,12,20-23,42H,10-11,13-16,31-34H2,(H,36,43)(H,35,37,38,39)/t20-,21+,22-,23+
InChIKeyQAUJHGJXQNSRCO-MESAYYPLSA-N
XLogP1.46
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 51.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide (CID 58949068) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide?
The InChIKey is QAUJHGJXQNSRCO-MESAYYPLSA-N. The full InChI is InChI=1S/C30H37N11O2/c31-20-10-21(32)14-40(13-20)29-37-28(38-30(39-29)41-15-22(33)11-23(34)16-41)35-24-7-8-25(26(42)12-24)36-27(43)19-6-5-17-3-1-2-4-18(17)9-19/h1-9,12,20-23,42H,10-11,13-16,31-34H2,(H,36,43)(H,35,37,38,39)/t20-,21+,22-,23+.
What are the key properties of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide?
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 1.46, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 58949068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).