N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide

C20H31N7O4 — CID 75536490

IUPACN-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide
SMILESCn1ccnc1CN(Cc1nccn1C)[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O
InChIInChI=1S/C20H31N7O4/c1-24-5-3-21-17(24)12-27(13-18-22-4-6-25(18)2)15-14-31-16(19(15)28)11-23-20(29)26-7-9-30-10-8-26/h3-6,15-16,19,28H,7-14H2,1-2H3,(H,23,29)/t15-,16-,19+/m1/s1
InChIKeySQKMOJDJPPBKIB-MDZRGWNJSA-N
MW433.51 g/mol
LogP-0.67
Rot. Bonds7

About N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide

N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide (PubChem CID 75536490) has the molecular formula C20H31N7O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide
PubChem CID75536490
Molecular FormulaC20H31N7O4
Molecular Weight433.51 g/mol
Exact Mass433.24
IUPAC NameN-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide
SMILESCn1ccnc1CN(Cc1nccn1C)[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O
InChIInChI=1S/C20H31N7O4/c1-24-5-3-21-17(24)12-27(13-18-22-4-6-25(18)2)15-14-31-16(19(15)28)11-23-20(29)26-7-9-30-10-8-26/h3-6,15-16,19,28H,7-14H2,1-2H3,(H,23,29)/t15-,16-,19+/m1/s1
InChIKeySQKMOJDJPPBKIB-MDZRGWNJSA-N
XLogP-0.67
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 75536529
CID 75536529
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CID 75536761
CID 125417235
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CID 125417535
CID 125417535
CID 129477841
CID 129477841
CID 129477842
CID 129477842
CID 162799890
CID 162799890
CID 163051603
CID 163051603
CID 23928917
CID 23928917
CID 51084851
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CID 53560242
CID 53560242

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide (CID 75536490) is N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide is Cn1ccnc1CN(Cc1nccn1C)[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide?
The InChIKey is SQKMOJDJPPBKIB-MDZRGWNJSA-N. The full InChI is InChI=1S/C20H31N7O4/c1-24-5-3-21-17(24)12-27(13-18-22-4-6-25(18)2)15-14-31-16(19(15)28)11-23-20(29)26-7-9-30-10-8-26/h3-6,15-16,19,28H,7-14H2,1-2H3,(H,23,29)/t15-,16-,19+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide?
N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of -0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 75536490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).